Simulations of internal energy and pρT properties of monatomic fluids from accurate ab initio potentials and their uncertainty analysis

Abstract

Ab initio potentials available in the literature are used to investigate the internal energy and pρT properties of helium, neon, argon, krypton, and xenon by molecular dynamics simulations. The total uncertainty of the simulation data is evaluated by reasonably quantifying the contributions from both the simulation method and the potential models. The theoretical predictions of this work are compared with recent experimental pρT data as well as the NIST data for the gas and supercritical phases to check the quality of this work. In most cases, agreement is found between the internal energy and pρT property values of this work and the literature data and the differences are smaller than the corresponding simulation uncertainty. It is concluded that the simulation data of this work are accurate enough to be used with confidence in different technical and practical applications over a wide temperature and density range.